N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C21H25N5O3 — CID 90825766

IUPACN-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NCC(C)O)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C21H25N5O3/c1-13-9-23-21(24-10-14(2)28)26-19(13)16-8-17(22-11-16)20(29)25-18(12-27)15-6-4-3-5-7-15/h3-9,11,14,18,22,27-28H,10,12H2,1-2H3,(H,25,29)(H,23,24,26)
InChIKeyMWOQMLPVGIVZIK-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.04
Rot. Bonds8

About N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 90825766) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID90825766
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NCC(C)O)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C21H25N5O3/c1-13-9-23-21(24-10-14(2)28)26-19(13)16-8-17(22-11-16)20(29)25-18(12-27)15-6-4-3-5-7-15/h3-9,11,14,18,22,27-28H,10,12H2,1-2H3,(H,25,29)(H,23,24,26)
InChIKeyMWOQMLPVGIVZIK-UHFFFAOYSA-N
XLogP2.04
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899239
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786
2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 22713666
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 142663427
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 90825766) is N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(NCC(C)O)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MWOQMLPVGIVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-9-23-21(24-10-14(2)28)26-19(13)16-8-17(22-11-16)20(29)25-18(12-27)15-6-4-3-5-7-15/h3-9,11,14,18,22,27-28H,10,12H2,1-2H3,(H,25,29)(H,23,24,26).
What are the key properties of N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90825766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).