1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea

C17H27N9O3 — CID 166785587

IUPAC1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea
SMILESCC1=CCN=C(NC(=O)NCCN(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)N1
InChIInChI=1S/C17H27N9O3/c1-11-4-5-18-14(21-11)24-16(28)19-6-8-26(3)9-7-20-17(29)25-15-22-12(2)10-13(27)23-15/h4,10H,5-9H2,1-3H3,(H3,18,19,21,24,28)(H3,20,22,23,25,27,29)
InChIKeyMSFXTLKQFVEGJQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP-0.71
Rot. Bonds7

About 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea

1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea (PubChem CID 166785587) has the molecular formula C17H27N9O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea
PubChem CID166785587
Molecular FormulaC17H27N9O3
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Name1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea
SMILESCC1=CCN=C(NC(=O)NCCN(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)N1
InChIInChI=1S/C17H27N9O3/c1-11-4-5-18-14(21-11)24-16(28)19-6-8-26(3)9-7-20-17(29)25-15-22-12(2)10-13(27)23-15/h4,10H,5-9H2,1-3H3,(H3,18,19,21,24,28)(H3,20,22,23,25,27,29)
InChIKeyMSFXTLKQFVEGJQ-UHFFFAOYSA-N
XLogP-0.71
TPSA155.64 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea?
The IUPAC name of 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea (CID 166785587) is 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea.
What is the SMILES notation for 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea?
The canonical SMILES for 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea is CC1=CCN=C(NC(=O)NCCN(C)CCNC(=O)Nc2nc(C)cc(=O)[nH]2)N1.
What is the InChIKey of 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea?
The InChIKey is MSFXTLKQFVEGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N9O3/c1-11-4-5-18-14(21-11)24-16(28)19-6-8-26(3)9-7-20-17(29)25-15-22-12(2)10-13(27)23-15/h4,10H,5-9H2,1-3H3,(H3,18,19,21,24,28)(H3,20,22,23,25,27,29).
What are the key properties of 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea?
1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea has a molecular weight of 405.46 g/mol, XLogP of -0.71, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,4-dihydropyrimidin-2-yl)-3-[2-[methyl-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl]amino]ethyl]urea is sourced from PubChem (CID 166785587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).