(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide

C26H31N5O3 — CID 146331996

IUPAC(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(O)NC2CCCc3ccccc32)c1=O
InChIInChI=1S/C26H31N5O3/c1-17(27-2)25(33)30-22-15-28-24(19-10-4-3-5-11-19)31(26(22)34)16-23(32)29-21-14-8-12-18-9-6-7-13-20(18)21/h3-7,9-11,13,15,17,21,23,27,29,32H,8,12,14,16H2,1-2H3,(H,30,33)/t17-,21?,23?/m0/s1
InChIKeyNVZWKTOFPMLJME-HLFJOQDNSA-N
MW461.57 g/mol
LogP2.44
Rot. Bonds8

About (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide

(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 146331996) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID146331996
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(O)NC2CCCc3ccccc32)c1=O
InChIInChI=1S/C26H31N5O3/c1-17(27-2)25(33)30-22-15-28-24(19-10-4-3-5-11-19)31(26(22)34)16-23(32)29-21-14-8-12-18-9-6-7-13-20(18)21/h3-7,9-11,13,15,17,21,23,27,29,32H,8,12,14,16H2,1-2H3,(H,30,33)/t17-,21?,23?/m0/s1
InChIKeyNVZWKTOFPMLJME-HLFJOQDNSA-N
XLogP2.44
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-cyanophenyl)-6-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
CID 71094005
N-[2-(4-fluoro-2-methylphenyl)-6-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]pyrimidin-5-yl]-2-(methylamino)butanamide
CID 140554157
(2S)-N-[1-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109803
N-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 54950260
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 67362365
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
(1S)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 158216876
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 65054889

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide (CID 146331996) is (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2ccccc2)n(CC(O)NC2CCCc3ccccc32)c1=O.
What is the InChIKey of (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is NVZWKTOFPMLJME-HLFJOQDNSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(27-2)25(33)30-22-15-28-24(19-10-4-3-5-11-19)31(26(22)34)16-23(32)29-21-14-8-12-18-9-6-7-13-20(18)21/h3-7,9-11,13,15,17,21,23,27,29,32H,8,12,14,16H2,1-2H3,(H,30,33)/t17-,21?,23?/m0/s1.
What are the key properties of (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 461.57 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-6-oxo-2-phenylpyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 146331996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).