4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine

C18H27N7 — CID 97144496

IUPAC4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)Nc1ccnc(N)n1
InChIInChI=1S/C18H27N7/c1-13(22-16-8-9-20-17(19)24-16)15-12-21-18(23-14(15)2)25-10-6-4-3-5-7-11-25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H3,19,20,22,24)/t13-/m0/s1
InChIKeyDXUTXWRIBYFTPV-ZDUSSCGKSA-N
MW341.46 g/mol
LogP3.10
Rot. Bonds4

About 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine

4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 97144496) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID97144496
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nc(N2CCCCCCC2)ncc1[C@H](C)Nc1ccnc(N)n1
InChIInChI=1S/C18H27N7/c1-13(22-16-8-9-20-17(19)24-16)15-12-21-18(23-14(15)2)25-10-6-4-3-5-7-11-25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H3,19,20,22,24)/t13-/m0/s1
InChIKeyDXUTXWRIBYFTPV-ZDUSSCGKSA-N
XLogP3.10
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine (CID 97144496) is 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine is Cc1nc(N2CCCCCCC2)ncc1[C@H](C)Nc1ccnc(N)n1.
What is the InChIKey of 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is DXUTXWRIBYFTPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N7/c1-13(22-16-8-9-20-17(19)24-16)15-12-21-18(23-14(15)2)25-10-6-4-3-5-7-11-25/h8-9,12-13H,3-7,10-11H2,1-2H3,(H3,19,20,22,24)/t13-/m0/s1.
What are the key properties of 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine?
4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 341.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 97144496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).