(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid

C21H33N5O3 — CID 58765560

IUPAC(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
SMILESCc1ncc([C@@H](CCCCCCC(=O)NC2=N[C@@H](C)C[C@H](C)N2)CC(=O)O)cn1
InChIInChI=1S/C21H33N5O3/c1-14-10-15(2)25-21(24-14)26-19(27)9-7-5-4-6-8-17(11-20(28)29)18-12-22-16(3)23-13-18/h12-15,17H,4-11H2,1-3H3,(H,28,29)(H2,24,25,26,27)/t14-,15-,17-/m0/s1
InChIKeyJDPBNCPTHQPSLE-ZOBUZTSGSA-N
MW403.53 g/mol
LogP2.93
Rot. Bonds10

About (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid

(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid (PubChem CID 58765560) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid.

Molecular Properties

Compound Name(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
PubChem CID58765560
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid
SMILESCc1ncc([C@@H](CCCCCCC(=O)NC2=N[C@@H](C)C[C@H](C)N2)CC(=O)O)cn1
InChIInChI=1S/C21H33N5O3/c1-14-10-15(2)25-21(24-14)26-19(27)9-7-5-4-6-8-17(11-20(28)29)18-12-22-16(3)23-13-18/h12-15,17H,4-11H2,1-3H3,(H,28,29)(H2,24,25,26,27)/t14-,15-,17-/m0/s1
InChIKeyJDPBNCPTHQPSLE-ZOBUZTSGSA-N
XLogP2.93
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid with MolForge

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Related Compounds

5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
2-Amino-5-[(5-pentylpyrimidin-2-yl)amino]pentanoic acid
CID 312673
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
(3S)-9-[6-amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10134766
9-[6-Amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10156989
(3R)-9-[6-amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10293544
4-(5-Pentylpyrimidin-2-yl)cyclohexane-1-carboxylic acid
CID 13765522

Frequently Asked Questions

What is the IUPAC name of (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The IUPAC name of (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid (CID 58765560) is (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid.
What is the SMILES notation for (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The canonical SMILES for (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid is Cc1ncc([C@@H](CCCCCCC(=O)NC2=N[C@@H](C)C[C@H](C)N2)CC(=O)O)cn1.
What is the InChIKey of (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
The InChIKey is JDPBNCPTHQPSLE-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14-10-15(2)25-21(24-14)26-19(27)9-7-5-4-6-8-17(11-20(28)29)18-12-22-16(3)23-13-18/h12-15,17H,4-11H2,1-3H3,(H,28,29)(H2,24,25,26,27)/t14-,15-,17-/m0/s1.
What are the key properties of (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid?
(3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid has a molecular weight of 403.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10-[[(4S,6S)-4,6-dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl]amino]-3-(2-methylpyrimidin-5-yl)-10-oxodecanoic acid is sourced from PubChem (CID 58765560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).