1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea

C24H30N6O2 — CID 45270988

IUPAC1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
SMILESCCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)nc(C)n1)c1cccnc1
InChIInChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)29-23-14-21(27-16(3)28-23)17-10-11-20(22(13-17)32-4)30-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyVWXKQFVJDJGHFC-IBGZPJMESA-N
MW434.54 g/mol
LogP4.95
Rot. Bonds9

About 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea

1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea (PubChem CID 45270988) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
PubChem CID45270988
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea
SMILESCCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)nc(C)n1)c1cccnc1
InChIInChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)29-23-14-21(27-16(3)28-23)17-10-11-20(22(13-17)32-4)30-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t19-/m0/s1
InChIKeyVWXKQFVJDJGHFC-IBGZPJMESA-N
XLogP4.95
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea (CID 45270988) is 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea is CCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)nc(C)n1)c1cccnc1.
What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
The InChIKey is VWXKQFVJDJGHFC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)29-23-14-21(27-16(3)28-23)17-10-11-20(22(13-17)32-4)30-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t19-/m0/s1.
What are the key properties of 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea?
1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 434.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-methoxy-4-[2-methyl-6-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 45270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).