3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one

C19H27N5O2 — CID 125160132

IUPAC3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one
SMILESCc1c[nH]c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)c(C)c1=O
InChIInChI=1S/C19H27N5O2/c1-13-9-21-17(14(2)19(13)25)10-24(3)6-5-20-18-8-16(22-12-23-18)15-4-7-26-11-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,25)(H,20,22,23)/t15-/m1/s1
InChIKeyWULJIUUETSVHJM-OAHLLOKOSA-N
MW357.46 g/mol
LogP1.83
Rot. Bonds7

About 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one

3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one (PubChem CID 125160132) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one
PubChem CID125160132
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one
SMILESCc1c[nH]c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)c(C)c1=O
InChIInChI=1S/C19H27N5O2/c1-13-9-21-17(14(2)19(13)25)10-24(3)6-5-20-18-8-16(22-12-23-18)15-4-7-26-11-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,25)(H,20,22,23)/t15-/m1/s1
InChIKeyWULJIUUETSVHJM-OAHLLOKOSA-N
XLogP1.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one?
The IUPAC name of 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one (CID 125160132) is 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one?
The canonical SMILES for 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one is Cc1c[nH]c(CN(C)CCNc2cc([C@@H]3CCOC3)ncn2)c(C)c1=O.
What is the InChIKey of 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one?
The InChIKey is WULJIUUETSVHJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13-9-21-17(14(2)19(13)25)10-24(3)6-5-20-18-8-16(22-12-23-18)15-4-7-26-11-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,25)(H,20,22,23)/t15-/m1/s1.
What are the key properties of 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one?
3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one has a molecular weight of 357.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one is sourced from PubChem (CID 125160132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).