4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine

C15H30N6 — CID 150809584

IUPAC4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine
SMILESCN1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)CC1
InChIInChI=1S/C15H30N6/c1-14(2,3)5-6-15(17)11-12(18-13(16)19-15)21-9-7-20(4)8-10-21/h11H,5-10,17H2,1-4H3,(H3,16,18,19)
InChIKeyKHPKVRCZYQBMKE-UHFFFAOYSA-N
MW294.45 g/mol
LogP0.47
Rot. Bonds3

About 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine

4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine (PubChem CID 150809584) has the molecular formula C15H30N6 and a molecular weight of 294.45 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine
PubChem CID150809584
Molecular FormulaC15H30N6
Molecular Weight294.45 g/mol
Exact Mass294.25
IUPAC Name4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine
SMILESCN1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)CC1
InChIInChI=1S/C15H30N6/c1-14(2,3)5-6-15(17)11-12(18-13(16)19-15)21-9-7-20(4)8-10-21/h11H,5-10,17H2,1-4H3,(H3,16,18,19)
InChIKeyKHPKVRCZYQBMKE-UHFFFAOYSA-N
XLogP0.47
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-(2,2-dimethylpropyl)-1H-pyrimidine-2,4-diamine
CID 150390182
4-(cyclopropylmethyl)-6-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidine-2,4-diamine
CID 152629962
4-(cyclopropylmethyl)-6-[3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine
CID 143492554
4-[(1-methylpiperidin-4-yl)methyl]-1H-pyrimidine-2,4-diamine
CID 154337652
4-[2-(4-methylpiperazin-1-yl)ethyl]-6-piperidin-1-yl-1H-1,3,5-triazine-2,4-diamine
CID 175529675
4-[(1-methylpiperidin-3-yl)methyl]-1H-pyrimidine-2,4-diamine
CID 154344821
6-[3-(methylamino)azetidin-1-yl]-4-propan-2-yl-1H-pyrimidine-2,4-diamine
CID 154014522
4-cyclopropyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine
CID 152545011
2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116807658
2-(4-methylpiperazin-1-yl)-1,4-dihydropyrimidin-6-amine
CID 86341263
6-bromo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 116796173
1-(3,3-dimethylbutyl)-4-methylpiperazine;ethane
CID 145236948

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine (CID 150809584) is 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine is CN1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)CC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine?
The InChIKey is KHPKVRCZYQBMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N6/c1-14(2,3)5-6-15(17)11-12(18-13(16)19-15)21-9-7-20(4)8-10-21/h11H,5-10,17H2,1-4H3,(H3,16,18,19).
What are the key properties of 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine?
4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine has a molecular weight of 294.45 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-6-(4-methylpiperazin-1-yl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 150809584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).