[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C29H29N5O2 — CID 155545936

IUPAC[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCc3nc(NCc4cccc(Oc5ccccc5)c4)ncc3C2)cc1
InChIInChI=1S/C29H29N5O2/c1-33(2)24-13-11-22(12-14-24)28(35)34-16-15-27-23(20-34)19-31-29(32-27)30-18-21-7-6-10-26(17-21)36-25-8-4-3-5-9-25/h3-14,17,19H,15-16,18,20H2,1-2H3,(H,30,31,32)
InChIKeyUCNYRWBKLXPTMM-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.15
Rot. Bonds7

About [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 155545936) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID155545936
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCc3nc(NCc4cccc(Oc5ccccc5)c4)ncc3C2)cc1
InChIInChI=1S/C29H29N5O2/c1-33(2)24-13-11-22(12-14-24)28(35)34-16-15-27-23(20-34)19-31-29(32-27)30-18-21-7-6-10-26(17-21)36-25-8-4-3-5-9-25/h3-14,17,19H,15-16,18,20H2,1-2H3,(H,30,31,32)
InChIKeyUCNYRWBKLXPTMM-UHFFFAOYSA-N
XLogP5.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5328641
CID 5328650
CID 5328650
CID 16108986
CID 16108986
CID 16108987
CID 16108987
CID 16108989
CID 16108989
CID 16108995
CID 16108995
CID 16108996
CID 16108996
CID 16108997
CID 16108997

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 155545936) is [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CN(C)c1ccc(C(=O)N2CCc3nc(NCc4cccc(Oc5ccccc5)c4)ncc3C2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is UCNYRWBKLXPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-33(2)24-13-11-22(12-14-24)28(35)34-16-15-27-23(20-34)19-31-29(32-27)30-18-21-7-6-10-26(17-21)36-25-8-4-3-5-9-25/h3-14,17,19H,15-16,18,20H2,1-2H3,(H,30,31,32).
What are the key properties of [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
[4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 155545936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).