4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide

C12H18ClN5O2 — CID 133464560

IUPAC4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
SMILESCNc1c(Cl)ncnc1NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C12H18ClN5O2/c1-15-8-9(13)17-7-18-10(8)16-6-12(11(14)19)2-4-20-5-3-12/h7,15H,2-6H2,1H3,(H2,14,19)(H,16,17,18)
InChIKeyRLZPIQZUDVIBRP-UHFFFAOYSA-N
MW299.76 g/mol
LogP0.87
Rot. Bonds5

About 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide

4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide (PubChem CID 133464560) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
PubChem CID133464560
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
SMILESCNc1c(Cl)ncnc1NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C12H18ClN5O2/c1-15-8-9(13)17-7-18-10(8)16-6-12(11(14)19)2-4-20-5-3-12/h7,15H,2-6H2,1H3,(H2,14,19)(H,16,17,18)
InChIKeyRLZPIQZUDVIBRP-UHFFFAOYSA-N
XLogP0.87
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-N*4*-(tetrahydro-pyran-4-ylmethyl)-pyrimidine-4,5-diamine
CID 22309560
Ethyl 1-(5-amino-6-chloropyrimidin-4-yl)piperidine-4-carboxylate
CID 23477504
6-chloro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,5-diamine
CID 63725252
6-chloro-4-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]pyrimidine-4,5-diamine
CID 105790309
6-chloro-4-N-(4-methoxy-2,2-dimethylbutyl)pyrimidine-4,5-diamine
CID 105887562
6-chloro-4-N-[(4-methyloxan-4-yl)methyl]pyrimidine-4,5-diamine
CID 105887897
6-chloro-N-[(4-methyloxan-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 105900973
2-chlorospiro[8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepine-7,4'-oxane]-6-one
CID 108142320
4-(aminomethyl)-N-(5,6-dichloropyrimidin-4-yl)oxane-4-carboxamide
CID 108179772
4-amino-N-(4,6-dichloropyrimidin-5-yl)oxane-4-carboxamide
CID 108373743
N-(4,6-dichloropyrimidin-5-yl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 108373756
2-(aminomethyl)-N-(4,6-dichloropyrimidin-5-yl)-2-methylbutanamide
CID 108373881

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide (CID 133464560) is 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide is CNc1c(Cl)ncnc1NCC1(C(N)=O)CCOCC1.
What is the InChIKey of 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide?
The InChIKey is RLZPIQZUDVIBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-15-8-9(13)17-7-18-10(8)16-6-12(11(14)19)2-4-20-5-3-12/h7,15H,2-6H2,1H3,(H2,14,19)(H,16,17,18).
What are the key properties of 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide?
4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 133464560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).