4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine

C22H25N5O — CID 162627454

IUPAC4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine
SMILESCN(C)c1ccc(-c2ccnc(N[C@@H]3COC[C@H]3Cc3ccncc3)n2)cc1
InChIInChI=1S/C22H25N5O/c1-27(2)19-5-3-17(4-6-19)20-9-12-24-22(25-20)26-21-15-28-14-18(21)13-16-7-10-23-11-8-16/h3-12,18,21H,13-15H2,1-2H3,(H,24,25,26)/t18-,21-/m1/s1
InChIKeyMJTZWSLDAAMAOJ-WIYYLYMNSA-N
MW375.48 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine

4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine (PubChem CID 162627454) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine
PubChem CID162627454
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine
SMILESCN(C)c1ccc(-c2ccnc(N[C@@H]3COC[C@H]3Cc3ccncc3)n2)cc1
InChIInChI=1S/C22H25N5O/c1-27(2)19-5-3-17(4-6-19)20-9-12-24-22(25-20)26-21-15-28-14-18(21)13-16-7-10-23-11-8-16/h3-12,18,21H,13-15H2,1-2H3,(H,24,25,26)/t18-,21-/m1/s1
InChIKeyMJTZWSLDAAMAOJ-WIYYLYMNSA-N
XLogP3.27
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine (CID 162627454) is 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine is CN(C)c1ccc(-c2ccnc(N[C@@H]3COC[C@H]3Cc3ccncc3)n2)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine?
The InChIKey is MJTZWSLDAAMAOJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H25N5O/c1-27(2)19-5-3-17(4-6-19)20-9-12-24-22(25-20)26-21-15-28-14-18(21)13-16-7-10-23-11-8-16/h3-12,18,21H,13-15H2,1-2H3,(H,24,25,26)/t18-,21-/m1/s1.
What are the key properties of 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine?
4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine has a molecular weight of 375.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 162627454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).