4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine

C24H33ClN4 — CID 19428504

IUPAC4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine
SMILESClc1nc(NC23CC4CC(CC(C4)C2)C3)cc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C24H33ClN4/c25-22-26-20(28-23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(27-22)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29)
InChIKeyNXUWVYDNRZVEPE-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.89
Rot. Bonds4

About 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine

4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine (PubChem CID 19428504) has the molecular formula C24H33ClN4 and a molecular weight of 413.01 g/mol. Its IUPAC name is 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine
PubChem CID19428504
Molecular FormulaC24H33ClN4
Molecular Weight413.01 g/mol
Exact Mass412.24
IUPAC Name4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine
SMILESClc1nc(NC23CC4CC(CC(C4)C2)C3)cc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C24H33ClN4/c25-22-26-20(28-23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(27-22)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29)
InChIKeyNXUWVYDNRZVEPE-UHFFFAOYSA-N
XLogP5.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine (CID 19428504) is 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine is Clc1nc(NC23CC4CC(CC(C4)C2)C3)cc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine?
The InChIKey is NXUWVYDNRZVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4/c25-22-26-20(28-23-8-14-1-15(9-23)3-16(2-14)10-23)7-21(27-22)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29).
What are the key properties of 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine?
4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine has a molecular weight of 413.01 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(1-adamantyl)-2-chloropyrimidine-4,6-diamine is sourced from PubChem (CID 19428504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).