methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate

C20H23N7O2 — CID 19709382

IUPACmethyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncc3ncnc(Nc4cccc(C)c4)c3n2)CC1
InChIInChI=1S/C20H23N7O2/c1-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)27-8-6-14(7-9-27)25-20(28)29-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyBAEJGQHYQGIINS-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.80
Rot. Bonds4

About methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate

methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate (PubChem CID 19709382) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
PubChem CID19709382
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Namemethyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)NC1CCN(c2ncc3ncnc(Nc4cccc(C)c4)c3n2)CC1
InChIInChI=1S/C20H23N7O2/c1-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)27-8-6-14(7-9-27)25-20(28)29-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyBAEJGQHYQGIINS-UHFFFAOYSA-N
XLogP2.80
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetamide
CID 19709367
tert-butyl N-[1-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 166806984
ethyl 2-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-methylamino]acetate
CID 54515584
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
2-methyl-1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-2-ol
CID 151048437
6-N-methyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 5328346
methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 54110285
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
6-N-ethyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 15295223
6-N-tert-butyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 15295551
2-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 15295237
4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one
CID 54191273

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate (CID 19709382) is methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate is COC(=O)NC1CCN(c2ncc3ncnc(Nc4cccc(C)c4)c3n2)CC1.
What is the InChIKey of methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is BAEJGQHYQGIINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-4-3-5-15(10-13)24-18-17-16(22-12-23-18)11-21-19(26-17)27-8-6-14(7-9-27)25-20(28)29-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate?
methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 393.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 19709382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).