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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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).