2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid

C18H21N7O7 — CID 146197161

IUPAC2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cnc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H21N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,10H,2-3,5H2,1H3,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)
InChIKeyNYRWPFRWINKGPS-UHFFFAOYSA-N
MW447.41 g/mol
LogP-1.13
Rot. Bonds9

About 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid

2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 146197161) has the molecular formula C18H21N7O7 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID146197161
Molecular FormulaC18H21N7O7
Molecular Weight447.41 g/mol
Exact Mass447.15
IUPAC Name2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
SMILESCc1cc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cnc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H21N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,10H,2-3,5H2,1H3,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)
InChIKeyNYRWPFRWINKGPS-UHFFFAOYSA-N
XLogP-1.13
TPSA243.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid
CID 157425771
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-fluoro-2-pyridinyl]-formylamino]pentanedioic acid
CID 146197185
2-[[4-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]benzoyl]amino]pentanedioic acid
CID 135473866
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)
CID 175570839
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]pentanedioic acid
CID 166627631
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioic acid
CID 162641184
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid (CID 146197161) is 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid is Cc1cc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cnc1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is NYRWPFRWINKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O7/c1-7-4-8(22-11(26)5-9-14(19)24-18(20)25-15(9)29)6-21-13(7)16(30)23-10(17(31)32)2-3-12(27)28/h4,6,10H,2-3,5H2,1H3,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29).
What are the key properties of 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid?
2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 447.41 g/mol, XLogP of -1.13, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 146197161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).