1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C14H25N5O3 — CID 137167187

IUPAC1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC(O)CNC(C)C)n1
InChIInChI=1S/C14H25N5O3/c1-9(2)16-8-11(20)5-4-6-15-14(22)19-13-17-10(3)7-12(21)18-13/h7,9,11,16,20H,4-6,8H2,1-3H3,(H3,15,17,18,19,21,22)
InChIKeyCFZMSCJVRVOSBI-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.34
Rot. Bonds8

About 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 137167187) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID137167187
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Name1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCC(O)CNC(C)C)n1
InChIInChI=1S/C14H25N5O3/c1-9(2)16-8-11(20)5-4-6-15-14(22)19-13-17-10(3)7-12(21)18-13/h7,9,11,16,20H,4-6,8H2,1-3H3,(H3,15,17,18,19,21,22)
InChIKeyCFZMSCJVRVOSBI-UHFFFAOYSA-N
XLogP0.34
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 137167187) is 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is Cc1cc(=O)[nH]c(NC(=O)NCCCC(O)CNC(C)C)n1.
What is the InChIKey of 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is CFZMSCJVRVOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-9(2)16-8-11(20)5-4-6-15-14(22)19-13-17-10(3)7-12(21)18-13/h7,9,11,16,20H,4-6,8H2,1-3H3,(H3,15,17,18,19,21,22).
What are the key properties of 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 311.39 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-(propan-2-ylamino)pentyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 137167187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).