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

C23H28N6O2 — CID 11418740

IUPAC1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
SMILESCCC[C@H](Nc1ccnc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-12-24-15-17)27-21-11-13-26-22(29-21)16-9-10-19(20(14-16)31-3)28-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,28,30)(H,26,27,29)/t18-/m0/s1
InChIKeyLANRTSJMPYEFLS-SFHVURJKSA-N
MW420.52 g/mol
LogP4.64
Rot. Bonds9

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

1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea (PubChem CID 11418740) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
PubChem CID11418740
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
SMILESCCC[C@H](Nc1ccnc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1
InChIInChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-12-24-15-17)27-21-11-13-26-22(29-21)16-9-10-19(20(14-16)31-3)28-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,28,30)(H,26,27,29)/t18-/m0/s1
InChIKeyLANRTSJMPYEFLS-SFHVURJKSA-N
XLogP4.64
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.64
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-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea (CID 11418740) is 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea is CCC[C@H](Nc1ccnc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1.
What is the InChIKey of 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?
The InChIKey is LANRTSJMPYEFLS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-4-7-18(17-8-6-12-24-15-17)27-21-11-13-26-22(29-21)16-9-10-19(20(14-16)31-3)28-23(30)25-5-2/h6,8-15,18H,4-5,7H2,1-3H3,(H2,25,28,30)(H,26,27,29)/t18-/m0/s1.
What are the key properties of 1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[2-methoxy-4-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea has a molecular weight of 420.52 g/mol, XLogP of 4.64, 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-[4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 11418740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).