1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea

C18H30N6O3 — CID 137025287

IUPAC1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
SMILESCc1cc(=O)[nH]c(NCCNC(=O)NCC2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C18H30N6O3/c1-12(2)16(26)24-8-4-14(5-9-24)11-21-18(27)20-7-6-19-17-22-13(3)10-15(25)23-17/h10,12,14H,4-9,11H2,1-3H3,(H2,20,21,27)(H2,19,22,23,25)
InChIKeyQTHSFNVTCQCKOM-UHFFFAOYSA-N
MW378.48 g/mol
LogP0.68
Rot. Bonds7

About 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea

1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea (PubChem CID 137025287) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
PubChem CID137025287
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea
SMILESCc1cc(=O)[nH]c(NCCNC(=O)NCC2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C18H30N6O3/c1-12(2)16(26)24-8-4-14(5-9-24)11-21-18(27)20-7-6-19-17-22-13(3)10-15(25)23-17/h10,12,14H,4-9,11H2,1-3H3,(H2,20,21,27)(H2,19,22,23,25)
InChIKeyQTHSFNVTCQCKOM-UHFFFAOYSA-N
XLogP0.68
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.68
H-Bond Donors ≤ 54
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-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea (CID 137025287) is 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea is Cc1cc(=O)[nH]c(NCCNC(=O)NCC2CCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
The InChIKey is QTHSFNVTCQCKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-12(2)16(26)24-8-4-14(5-9-24)11-21-18(27)20-7-6-19-17-22-13(3)10-15(25)23-17/h10,12,14H,4-9,11H2,1-3H3,(H2,20,21,27)(H2,19,22,23,25).
What are the key properties of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea?
1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-3-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 137025287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).