4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

C21H29N5O4 — CID 137130003

IUPAC4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCc1cccc(-c2c(NC3CC(CO)C(O)C3O)nc(N3CCCCC3)[nH]c2=O)n1
InChIInChI=1S/C21H29N5O4/c1-12-6-5-7-14(22-12)16-19(23-15-10-13(11-27)17(28)18(15)29)24-21(25-20(16)30)26-8-3-2-4-9-26/h5-7,13,15,17-18,27-29H,2-4,8-11H2,1H3,(H2,23,24,25,30)
InChIKeyAFLTWZLZBFYQLF-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.65
Rot. Bonds5

About 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 137130003) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID137130003
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESCc1cccc(-c2c(NC3CC(CO)C(O)C3O)nc(N3CCCCC3)[nH]c2=O)n1
InChIInChI=1S/C21H29N5O4/c1-12-6-5-7-14(22-12)16-19(23-15-10-13(11-27)17(28)18(15)29)24-21(25-20(16)30)26-8-3-2-4-9-26/h5-7,13,15,17-18,27-29H,2-4,8-11H2,1H3,(H2,23,24,25,30)
InChIKeyAFLTWZLZBFYQLF-UHFFFAOYSA-N
XLogP0.65
TPSA134.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 137130003) is 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is Cc1cccc(-c2c(NC3CC(CO)C(O)C3O)nc(N3CCCCC3)[nH]c2=O)n1.
What is the InChIKey of 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is AFLTWZLZBFYQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-12-6-5-7-14(22-12)16-19(23-15-10-13(11-27)17(28)18(15)29)24-21(25-20(16)30)26-8-3-2-4-9-26/h5-7,13,15,17-18,27-29H,2-4,8-11H2,1H3,(H2,23,24,25,30).
What are the key properties of 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 415.49 g/mol, XLogP of 0.65, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137130003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).